Keyphrases
Fragment Molecular Orbital Method
100%
Effective Fragment Potential
88%
Protein Structure
62%
Chemical Shift
50%
Electronic Structure Methods
48%
Conductor-like Screening Model for Real Solvents (COSMO-RS)
48%
GAMESS
45%
Nanowires
44%
Barrier Height
44%
Proton Chemical Shift
44%
Quantum Mechanics
44%
Quantum Chemical Calculations
44%
Neglect of Diatomic Differential Overlap
35%
Solvation
34%
BioFET
33%
Computational Methods
33%
Prediction Accuracy
32%
Ubiquitin
31%
NWFET
29%
Binding Residues
29%
Bayesian Inference
29%
Freely Available
29%
Reaction Barrier
29%
Protein-ligand Complex
29%
Markov Chain Monte Carlo Simulation
29%
Solvation Method
29%
Solvation Free Energy
29%
Chemical Shift Prediction
27%
Hydrogen Bonds (H-bonds)
27%
Chemical Space
27%
Carbon-nitrogen
26%
Carbon Atom
25%
Graph-based
22%
Ligand Effects
22%
Active Site mutant
22%
Group 14
22%
Nanowire Surfaces
22%
Indium Arsenide
22%
Enzyme Engineering
22%
PH Sensing
22%
Systematic Screening
22%
Charge Distribution
22%
Covalent Bond
22%
Charge Orientation
22%
Surface Charge Distribution
22%
Aqueous Solution
22%
Regioselectivity
22%
GFN2-xTB
22%
Connectivity-based Hierarchy
22%
Quantum Interference
22%
Chemistry
Molecular Orbital Method
100%
Møller-Plesset Perturbation Theory
74%
pKa
66%
Solvation
61%
Free Energy
51%
DFT-B3LYP Calculation
48%
Electronic State
48%
Molecular Orbital
46%
Amino Acid
44%
Binding Energy
44%
Density Functional Theory
38%
Hydrogen Bonding
35%
protonation
29%
Condensed Phase
27%
Intermolecular Force
27%
Neglect of Diatomic Differential Overlap
27%
Aqueous Solution
26%
Calculation Method
24%
Pool
22%
Phase Composition
22%
Reaction Enthalpy
22%
Logp
22%
Covalent Bond
22%
Molecular Property
22%
Stabilization Energy
22%
Regioselectivity
22%
Dissociation Exponent
22%
Electrophilic Aromatic Substitution
22%
Reaction Path
22%
Hartree-Fock Method
22%
Chemical Shift
22%
Quantum Chemistry
22%
Quantum Theory
22%
Semi-Empirical Method
22%
dimer
22%
Thiol
22%
Carboxamide
22%
Enzymatic Reaction
16%
